GENERAL INFO

Title: 000170498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -750.045229381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0423 0.4563 1.1615 1.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5736 -99.2341 -104.8969 -2.9280 -0.0498 -6.0315

JOB |

Energies

Energy Value Units
SCF Done: -750.045223890 Eh
Zero-point correction 0.310424 Eh
Thermal correction to Energy 0.327204 Eh
Thermal correction to Enthalpy 0.328148 Eh
Thermal correction to Gibbs Free Energy 0.263824 Eh
Sum of electronic and zero-point Energies -749.734800 Eh
Sum of electronic and thermal Energies -749.718020 Eh
Sum of electronic and thermal Enthalpies -749.717076 Eh
Sum of electronic and thermal Free Energies -749.781399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0442 0.4828 1.1490 1.6260

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4821 -99.5374 -104.8871 -3.1699 0.0378 -6.2095

Report data Creative Commons License
This HTML file Creative Commons License